ethyl 2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate

C15H18N2O4S — CID 54533700

IUPACethyl 2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1[nH]c(CO)nc1SCc1ccc(OC)cc1
InChIInChI=1S/C15H18N2O4S/c1-3-21-15(19)13-14(17-12(8-18)16-13)22-9-10-4-6-11(20-2)7-5-10/h4-7,18H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyYYIDSUXCZNWHGO-UHFFFAOYSA-N
MW322.39 g/mol
LogP2.38
Rot. Bonds7

About ethyl 2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate

ethyl 2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate (PubChem CID 54533700) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is ethyl 2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate
PubChem CID54533700
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Nameethyl 2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1[nH]c(CO)nc1SCc1ccc(OC)cc1
InChIInChI=1S/C15H18N2O4S/c1-3-21-15(19)13-14(17-12(8-18)16-13)22-9-10-4-6-11(20-2)7-5-10/h4-7,18H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyYYIDSUXCZNWHGO-UHFFFAOYSA-N
XLogP2.38
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate?
The IUPAC name of ethyl 2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate (CID 54533700) is ethyl 2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate is CCOC(=O)c1[nH]c(CO)nc1SCc1ccc(OC)cc1.
What is the InChIKey of ethyl 2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate?
The InChIKey is YYIDSUXCZNWHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-3-21-15(19)13-14(17-12(8-18)16-13)22-9-10-4-6-11(20-2)7-5-10/h4-7,18H,3,8-9H2,1-2H3,(H,16,17).
What are the key properties of ethyl 2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate?
ethyl 2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate has a molecular weight of 322.39 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 54533700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).